Molecule Type | heteromolecule |
Residue Name (RNME) | 8A0U |
Formula | C17H18O6 |
IUPAC InChI Key | NSAGQJAYSHMNTK-WUKNDPDISA-N |
IUPAC InChI | InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,18-20H,10H2,1-2H3/b17-16+ |
IUPAC Name | |
Common Name | (2R)-3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1-propanone |
Canonical SMILES (Daylight) | OC/C(=C(\O)/c1cc(c(cc1)O)OC)/Oc1ccccc1OC |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330305 |
ChemSpider ID | 23318926 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 13:49:27 (hh:mm:ss) |
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